MMsINC Database Search


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MMsINC code: MMs02667393

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S=C(N(C)C)COC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-18(2)16(20)13-19-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2855 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.80746	SlogP: 3.7771	Reactive groups: 0

Topological Properties
Globularity: 0.182099	Sterimol/B1: 3.30057	Sterimol/B2: 3.9109	Sterimol/B3: 4.61559
Sterimol/B4: 7.33493	Sterimol/L: 13.9058

Surface and Volume Properties
Accessible surface: 542.605	Positive charged surface: 346.389	Negative charged surface: 196.216	Volume: 294.375
Hydrophobic surface: 489.458	Hydrophilic surface: 53.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.